mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
59 lines
1.2 KiB
OCaml
59 lines
1.2 KiB
OCaml
open Core.Std
|
|
open Qptypes
|
|
|
|
let basis () =
|
|
let ezfio_filename =
|
|
Sys.argv.(1)
|
|
in
|
|
if (not (Sys.file_exists_exn ezfio_filename)) then
|
|
failwith "Error reading EZFIO file";
|
|
Ezfio.set_file ezfio_filename;
|
|
let basis =
|
|
match Input.Ao_basis.read () with
|
|
| Some basis -> basis
|
|
| _ -> failwith "Error reading basis set"
|
|
in
|
|
Input.Ao_basis.to_rst basis
|
|
|> Rst_string.to_string
|
|
|> print_endline
|
|
|
|
|
|
let mo () =
|
|
let ezfio_filename =
|
|
Sys.argv.(1)
|
|
in
|
|
if (not (Sys.file_exists_exn ezfio_filename)) then
|
|
failwith "Error reading EZFIO file";
|
|
Ezfio.set_file ezfio_filename;
|
|
let mo_coef =
|
|
match Input.Mo_basis.read () with
|
|
| Some mo_coef -> mo_coef
|
|
| _ -> failwith "Error reading the mo set"
|
|
in
|
|
Input.Mo_basis.to_rst mo_coef
|
|
|> Rst_string.to_string
|
|
|> print_endline
|
|
|
|
|
|
let psi_det () =
|
|
let ezfio_filename =
|
|
Sys.argv.(1)
|
|
in
|
|
if (not (Sys.file_exists_exn ezfio_filename)) then
|
|
failwith "Error reading EZFIO file";
|
|
Ezfio.set_file ezfio_filename;
|
|
let psi_det =
|
|
Input.Determinants_by_hand.read ()
|
|
in
|
|
Input.Determinants_by_hand.to_rst psi_det
|
|
|> Rst_string.to_string
|
|
|> print_endline
|
|
|
|
|
|
|
|
let () =
|
|
basis ();
|
|
mo ();
|
|
psi_det ()
|
|
|